(Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid

C21H23NO4 — CID 70048195

IUPAC(Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid
SMILESO=C(O)CC/C=C\[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4/c23-20(24)14-8-7-13-19(15-17-9-3-1-4-10-17)22-21(25)26-16-18-11-5-2-6-12-18/h1-7,9-13,19H,8,14-16H2,(H,22,25)(H,23,24)/b13-7-/t19-/m1/s1
InChIKeyOJFLOZCPFWFOBR-IVGFIOLJSA-N
MW353.42 g/mol
LogP3.95
Rot. Bonds9

About (Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid

(Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid (PubChem CID 70048195) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid.

Molecular Properties

Compound Name(Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid
PubChem CID70048195
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid
SMILESO=C(O)CC/C=C\[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4/c23-20(24)14-8-7-13-19(15-17-9-3-1-4-10-17)22-21(25)26-16-18-11-5-2-6-12-18/h1-7,9-13,19H,8,14-16H2,(H,22,25)(H,23,24)/b13-7-/t19-/m1/s1
InChIKeyOJFLOZCPFWFOBR-IVGFIOLJSA-N
XLogP3.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate
CID 58416912
benzyl (Z,4R)-5-phenyl-4-(phenylmethoxycarbonylamino)pent-2-enoate
CID 177455806
5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 18711702
4-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 90135730
benzyl N-[(E)-tridec-7-en-6-yl]carbamate
CID 102473068
benzyl N-[(2R)-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl]carbamate
CID 89155610
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(1R)-1-fluoro-2-phenylethyl]carbamate
CID 11346335
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
benzyl N-[4-methyl-1-[[4-methyl-1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10210470

Frequently Asked Questions

What is the IUPAC name of (Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid?
The IUPAC name of (Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid (CID 70048195) is (Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid.
What is the SMILES notation for (Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid?
The canonical SMILES for (Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid is O=C(O)CC/C=C\[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of (Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid?
The InChIKey is OJFLOZCPFWFOBR-IVGFIOLJSA-N. The full InChI is InChI=1S/C21H23NO4/c23-20(24)14-8-7-13-19(15-17-9-3-1-4-10-17)22-21(25)26-16-18-11-5-2-6-12-18/h1-7,9-13,19H,8,14-16H2,(H,22,25)(H,23,24)/b13-7-/t19-/m1/s1.
What are the key properties of (Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid?
(Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid is sourced from PubChem (CID 70048195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).